4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane

C12H13BrO3 — CID 67492225

IUPAC4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12OCC(c3ccc(Br)cc3)(CO1)CO2
InChIInChI=1S/C12H13BrO3/c1-11-14-6-12(7-15-11,8-16-11)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3
InChIKeyDBWXSHODVXBWFN-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.44
Rot. Bonds1

About 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane

4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 67492225) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID67492225
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCC12OCC(c3ccc(Br)cc3)(CO1)CO2
InChIInChI=1S/C12H13BrO3/c1-11-14-6-12(7-15-11,8-16-11)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3
InChIKeyDBWXSHODVXBWFN-UHFFFAOYSA-N
XLogP2.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 67492225) is 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane is CC12OCC(c3ccc(Br)cc3)(CO1)CO2.
What is the InChIKey of 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is DBWXSHODVXBWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-11-14-6-12(7-15-11,8-16-11)9-2-4-10(13)5-3-9/h2-5H,6-8H2,1H3.
What are the key properties of 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane?
4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 285.14 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-methyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 67492225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).